6FUP

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		291	PACT Premier E08: 0.2 M Na SO4, 20% PEG 3350

Crystal Properties
Matthews coefficient	Solvent content
2.51	50.95

Symmetry
Space Group	P 21 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	DECTRIS PILATUS3 S 6M		2012-10-13	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04-1	0.9200	Diamond	I04-1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	CC (Half)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	1.72	46.41	98.6	0.041	0.045	1	23.6	6.6		53476

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.72	1.77	99.4		0.741	0.802	0.814	2.7	6.9

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	6EH6	1.72	46.41	50709	2715	99.38	0.17802	0.17613	0.21484	RANDOM	33.454

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
-0.37			0.9		-0.53

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.238
r_dihedral_angle_4_deg	14.708
r_dihedral_angle_3_deg	13.824
r_dihedral_angle_1_deg	7.726
r_long_range_B_other	6.423
r_long_range_B_refined	6.422
r_scangle_other	2.826
r_mcangle_it	2.154
r_mcangle_other	2.154
r_scbond_it	1.942

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.238
r_dihedral_angle_4_deg	14.708
r_dihedral_angle_3_deg	13.824
r_dihedral_angle_1_deg	7.726
r_long_range_B_other	6.423
r_long_range_B_refined	6.422
r_scangle_other	2.826
r_mcangle_it	2.154
r_mcangle_other	2.154
r_scbond_it	1.942
r_scbond_other	1.932
r_angle_refined_deg	1.847
r_mcbond_it	1.366
r_mcbond_other	1.358
r_angle_other_deg	1.048
r_chiral_restr	0.116
r_bond_refined_d	0.016
r_gen_planes_refined	0.01
r_gen_planes_other	0.003
r_bond_other_d	0.002
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded